N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide

C22H27BrN2O3S2 — CID 99952674

IUPACN-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESO=C(NCCSCc1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C22H27BrN2O3S2/c23-21-8-4-7-19(15-21)17-30(27,28)25-12-9-20(10-13-25)22(26)24-11-14-29-16-18-5-2-1-3-6-18/h1-8,15,20H,9-14,16-17H2,(H,24,26)
InChIKeyMBGHBVIRGXIZME-UHFFFAOYSA-N
MW511.51 g/mol
LogP4.04
Rot. Bonds9

About N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide

N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 99952674) has the molecular formula C22H27BrN2O3S2 and a molecular weight of 511.51 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID99952674
Molecular FormulaC22H27BrN2O3S2
Molecular Weight511.51 g/mol
Exact Mass510.06
IUPAC NameN-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESO=C(NCCSCc1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C22H27BrN2O3S2/c23-21-8-4-7-19(15-21)17-30(27,28)25-12-9-20(10-13-25)22(26)24-11-14-29-16-18-5-2-1-3-6-18/h1-8,15,20H,9-14,16-17H2,(H,24,26)
InChIKeyMBGHBVIRGXIZME-UHFFFAOYSA-N
XLogP4.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 53284036
1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92672014
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
CID 92683691
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100685419
N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 56920016
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 43908931
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46772551
1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 99941437
1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
CID 43876056
azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone
CID 92673835
1-[(3-bromophenyl)methylsulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 43910160

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide (CID 99952674) is N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide is O=C(NCCSCc1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is MBGHBVIRGXIZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3S2/c23-21-8-4-7-19(15-21)17-30(27,28)25-12-9-20(10-13-25)22(26)24-11-14-29-16-18-5-2-1-3-6-18/h1-8,15,20H,9-14,16-17H2,(H,24,26).
What are the key properties of N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide?
N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 511.51 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 99952674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).